4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one

C21H22ClNO4S — CID 55760673

IUPAC4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4S/c1-14(24)15-5-7-18(19(12-15)26-2)27-10-3-4-21(25)23-9-11-28-20-8-6-16(22)13-17(20)23/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyKYQLKPZKDUCBDG-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.85
Rot. Bonds7

About 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one

4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one (PubChem CID 55760673) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
PubChem CID55760673
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4S/c1-14(24)15-5-7-18(19(12-15)26-2)27-10-3-4-21(25)23-9-11-28-20-8-6-16(22)13-17(20)23/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyKYQLKPZKDUCBDG-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one (CID 55760673) is 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The InChIKey is KYQLKPZKDUCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-14(24)15-5-7-18(19(12-15)26-2)27-10-3-4-21(25)23-9-11-28-20-8-6-16(22)13-17(20)23/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one has a molecular weight of 419.93 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one is sourced from PubChem (CID 55760673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).